4-[(6-methoxy-1H-indazol-3-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 549860
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)N(CCN(C1C)Cc1n[nH]c2c1ccc(c2)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1n[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C21H24N4O3/c1-14-21(26)25(15-4-6-16(27-2)7-5-15)11-10-24(14)13-20-18-9-8-17(28-3)12-19(18)22-23-20/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: IRSWABJQONMPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-1H-indazol-3-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(6-methoxy-1H-indazol-3-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(6-methoxy-1H-indazol-3-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.373338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9629407
• LogD (pH = 7.4): 2.1739414
• Log P: 2.1774244
• 摩尔折射率: 107.0227 cm^3
• 极化性: 42.306774 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5